Look at Results

The energy file includes the total energy of all cycles of a structure optimization completed so far. To get a display of energies and gradients use the UNIX command grep cycle gradient which yields, e.g. H₂O.

cycle =      1    SCF energy =    -76.3432480651   |dE/dxyz| =  0.124274
cycle =      2    SCF energy =    -76.3575482860   |dE/dxyz| =  0.082663
cycle =      3    SCF energy =    -76.3626983371   |dE/dxyz| =  0.033998
cycle =      4    SCF energy =    -76.3633251080   |dE/dxyz| =  0.016404
cycle =      5    SCF energy =    -76.3634291559   |dE/dxyz| =  0.010640
cycle =      6    SCF energy =    -76.3634910117   |dE/dxyz| =  0.000730

This should be self-evident. To see the current--or, if the optimization is converged, the final--atomic distances use the tool dist. Bond angles, torsional angles etc. are obtained with the tools bend, tors, outp, etc. In the file gradient are the collected cartesian coordinates and corresponding gradients of all cycles. The values of the general coordinates and corresponding gradients are an output of relax written to job.<cycle> of job.last within jobex. To look at this search for `Optimization statistics' in job.last or job.<cycle>.